Molecule

ID:48611

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₅
Molecular Mass
261.71018
Exact Mass
261.07812309
Charge
0
InChI
InChI=1S/C12H12ClN5/c13-10-15-11(14)17-12(16-10)18-7-3-5-8-4-1-2-6-9(8)18/h1-2,4,6H,3,5,7H2,(H2,14,15,16,17)
InChIKey
VHSITIYKDUQYQU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCCc2c1cccc2
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1c2c(CCC1)cccc2
Calculated Properties
JChem
Acid pKa
15.44072
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.440941
LogD (pH = 7.4)
3.4409869
Log P
3.4409873
Molar Refractivity
73.9061
Polarizability
26.265001
Polar Surface Area
67.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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